(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H19ClN2O3S2 — CID 126351799

About (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351799) has the molecular formula C27H19ClN2O3S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351799
• Molecular Formula: C27H19ClN2O3S2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.05
• IUPAC Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C27H19ClN2O3S2/c1-16-20(19-7-3-5-9-22(19)29(16)14-17-6-2-4-8-21(17)28)13-25-26(31)30(27(34)35-25)18-10-11-23-24(12-18)33-15-32-23/h2-13H,14-15H2,1H3/b25-13-
• InChIKey: LQWNIBCOQWLPGJ-MXAYSNPKSA-N
• XLogP: 6.79
• TPSA: 43.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351799) is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc2n1Cc1ccccc1Cl.

What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LQWNIBCOQWLPGJ-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H19ClN2O3S2/c1-16-20(19-7-3-5-9-22(19)29(16)14-17-6-2-4-8-21(17)28)13-25-26(31)30(27(34)35-25)18-10-11-23-24(12-18)33-15-32-23/h2-13H,14-15H2,1H3/b25-13-.

What are the key properties of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.05 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).